(3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C25H28F2N6O3 — CID 58314660

About (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314660) has the molecular formula C25H28F2N6O3 and a molecular weight of 498.53 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314660
• Molecular Formula: C25H28F2N6O3
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.22
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(CC(=O)C5CC5(F)F)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C25H28F2N6O3/c26-25(27)11-18(25)19(34)7-13-1-3-16(4-2-13)29-20-10-21(30-17-5-6-17)33-23(31-20)15(12-28-33)8-14-9-22(35)32-24(14)36/h8,10,12-13,16-18,30H,1-7,9,11H2,(H,29,31)(H,32,35,36)/b14-8+
• InChIKey: TXCJSQNFSLPBBL-RIYZIHGNSA-N
• XLogP: 3.32
• TPSA: 117.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314660) is (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(CC(=O)C5CC5(F)F)CC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is TXCJSQNFSLPBBL-RIYZIHGNSA-N. The full InChI is InChI=1S/C25H28F2N6O3/c26-25(27)11-18(25)19(34)7-13-1-3-16(4-2-13)29-20-10-21(30-17-5-6-17)33-23(31-20)15(12-28-33)8-14-9-22(35)32-24(14)36/h8,10,12-13,16-18,30H,1-7,9,11H2,(H,29,31)(H,32,35,36)/b14-8+.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 498.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[[4-[2-(2,2-difluorocyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).